MassBank Record: MSBNK-RIKEN-PR100310
ACCESSION: MSBNK-RIKEN-PR100310
RECORD_TITLE: D-Ala-D-ala; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: D-Ala-D-ala
CH$NAME: D-Alanyl-D-alanine
CH$NAME: D-Alaninyl-D-alanine
CH$COMPOUND_CLASS: Dipeptide
CH$FORMULA: C6H12N2O3
CH$EXACT_MASS: 160.08479
CH$SMILES: C[C@@H](N)C(=O)N[C@H](C)C(O)=O
CH$IUPAC: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1
CH$LINK: CAS
923-16-0
CH$LINK: CHEMSPIDER
4573916
CH$LINK: KEGG
C00993
CH$LINK: KNAPSACK
C00019576
CH$LINK: PUBCHEM
CID:5460362
CH$LINK: INCHIKEY
DEFJQIDDEAULHB-QWWZWVQMSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 161.09259
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03dl-6900000000-90b25f3c22007ea839b5
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
90.0556 156.5 878
115.0862 32.86 184
161.0926 178.1 999
//
system version 2.2.6-SNAPSHOT